OSADHI - Online Structural and Analytics based Database for Herbs of India

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of BETA-METHYLDIGOXIN


Physiochemical Properties
Molecular Weight 794.976 nRot 8
Heavy Atom Molecular Weight 728.448 nRig 43
Exact Molecular Weight 794.445 nRing 8
Solubility: LogS -4.278 nHRing 4
Solubility: LogP 2.502 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 122 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 125.376
nHD 5 BPOL 80.9677
Medicinal Chemistry Properties
QED 0.208
Synth 6.27
Natural Product Likeliness 1.852
NR-PPAR-gamma 0.398
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.065
Pgp-sub 0.03
HIA 0.06
CACO-2 -5.428
Distribution
MDCK 0.0000982
BBB 0.066
PPB 0.729295
VDSS 0.467
Metabolism
FU 0.116757
CYP1A2-inh 0
CYP1A2-sub 0.706
CYP2c19-inh 0.001
CYP2c19-sub 0.423
CYP2c9-inh 0.004
CYP2c9-sub 0.046
CYP2d6-inh 0
CYP2d6-sub 0.202
CYP3a4-inh 0.027
CYP3a4-sub 0.735
Excretion
CL 19.534
T12 0.02
Toxicity
hERG 0.583
Ames 0.07
ROA 0.997
SkinSen 0.123
Carcinogencity 0.068
EI 0.003
Respiratory 0.91
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.859863
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.